                      :-) GROMACS - gmx mdrun, 2021.5 (-:

                            GROMACS is written by:
     Andrey Alekseenko              Emile Apol              Rossen Apostolov     
         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       
       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        
     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      
    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      
       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      
      Aleksei Iupinov           Christoph Junghans             Joe Jordan        
    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        
      Carsten Kutzner              Per Larsson              Justin A. Lemkul     
       Viveca Lindahl            Magnus Lundborg             Erik Marklund       
        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       
        Szilard Pall               Sander Pronk              Roland Schulz       
       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      
       Peter Tieleman              Jon Vincent              Teemu Virolainen     
     Christian Wennberg            Maarten Wolf              Artem Zhmurov       
                           and the project leaders:
        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel

Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2019, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.

GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS:      gmx mdrun, version 2021.5
Executable:   /usr/local/gromacs/bin/gmx
Data prefix:  /usr/local/gromacs
Working dir:  /media/romi/My Book Duo/completed-simulation-oracle/autoimmune-rs1-rs2-ag-and-ab/5ocx-ag/5ocx-ag-rs2/311k
Process ID:   617793
Command line:
  gmx mdrun -v -deffnm em

GROMACS version:    2021.5
Precision:          mixed
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support:        CUDA
SIMD instructions:  AVX2_256
FFT library:        fftw-3.3.8-sse2-avx-avx2-avx2_128
RDTSCP usage:       enabled
TNG support:        enabled
Hwloc support:      disabled
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 9.4.0
C compiler flags:   -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -pthread -O3 -DNDEBUG
C++ compiler:       /usr/bin/c++ GNU 9.4.0
C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -pthread -fopenmp -O3 -DNDEBUG
CUDA compiler:      /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2020 NVIDIA Corporation;Built on Mon_Nov_30_19:08:53_PST_2020;Cuda compilation tools, release 11.2, V11.2.67;Build cuda_11.2.r11.2/compiler.29373293_0
CUDA compiler flags:-std=c++17;-gencode;arch=compute_35,code=sm_35;-gencode;arch=compute_37,code=sm_37;-gencode;arch=compute_50,code=sm_50;-gencode;arch=compute_52,code=sm_52;-gencode;arch=compute_60,code=sm_60;-gencode;arch=compute_61,code=sm_61;-gencode;arch=compute_70,code=sm_70;-gencode;arch=compute_75,code=sm_75;-gencode;arch=compute_80,code=sm_80;-Wno-deprecated-gpu-targets;-gencode;arch=compute_86,code=sm_86;-gencode;arch=compute_35,code=compute_35;-gencode;arch=compute_53,code=compute_53;-gencode;arch=compute_80,code=compute_80;-use_fast_math;-D_FORCE_INLINES;-mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -pthread -fopenmp -O3 -DNDEBUG
CUDA driver:        11.40
CUDA runtime:       11.20


Running on 1 node with total 20 cores, 20 logical cores, 1 compatible GPU
Hardware detected:
  CPU info:
    Vendor: Intel
    Brand:  12th Gen Intel(R) Core(TM) i7-12700K
    Family: 6   Model: 151   Stepping: 2
    Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
  Hardware topology: Only logical processor count
  GPU info:
    Number of GPUs detected: 1
    #0: NVIDIA NVIDIA GeForce RTX 3070 Ti, compute cap.: 8.6, ECC:  no, stat: compatible


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.5850051
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = steep
   tinit                          = 0
   dt                             = 0.001
   nsteps                         = 50000
   init-step                      = 0
   simulation-part                = 1
   mts                            = false
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = -1644200113
   emtol                          = 1000
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 0
   nstvout                        = 0
   nstfout                        = 0
   nstlog                         = 1000
   nstcalcenergy                  = 100
   nstenergy                      = 1000
   nstxout-compressed             = 0
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 1
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1.2
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1.2
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Force-switch
   rvdw-switch                    = 1
   rvdw                           = 1.2
   DispCorr                       = No
   table-extension                = 1
   fourierspacing                 = 0.12
   fourier-nx                     = 40
   fourier-ny                     = 40
   fourier-nz                     = 40
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 0
   epsilon-surface                = 0
   tcoupl                         = No
   nsttcouple                     = -1
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = No
   pcoupltype                     = Isotropic
   nstpcouple                     = -1
   tau-p                          = 1
   compressibility (3x3):
      compressibility[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   ref-p (3x3):
      ref-p[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   refcoord-scaling               = No
   posres-com (3):
      posres-com[0]= 0.00000e+00
      posres-com[1]= 0.00000e+00
      posres-com[2]= 0.00000e+00
   posres-comB (3):
      posres-comB[0]= 0.00000e+00
      posres-comB[1]= 0.00000e+00
      posres-comB[2]= 0.00000e+00
   QMMM                           = false
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = false
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
     density-guided-simulation:
       active                     = false
       group                      = protein
       similarity-measure         = inner-product
       atom-spreading-weight      = unity
       force-constant             = 1e+09
       gaussian-transform-spreading-width = 0.2
       gaussian-transform-spreading-range-in-multiples-of-width = 4
       reference-density-filename = reference.mrc
       nst                        = 1
       normalize-densities        = true
       adaptive-force-scaling     = false
       adaptive-force-scaling-time-constant = 4
       shift-vector               = 
       transformation-matrix      = 
grpopts:
   nrdf:       12267
   ref-t:           0
   tau-t:           0
annealing:          No
annealing-npoints:           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0

1 GPU selected for this run.
Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:
  PP:0
PP tasks will do (non-perturbed) short-ranged interactions on the GPU
PP task will update and constrain coordinates on the CPU
Using 1 MPI thread
Using 20 OpenMP threads 

Pinning threads with an auto-selected logical core stride of 1
System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.384195 nm for Ewald
Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -8.333e-06
Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176

Generated table with 1100 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1100 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1100 data points for 1-4 LJ12.
Tabscale = 500 points/nm


Using GPU 8x8 nonbonded short-range kernels

Using a 8x8 pair-list setup:
  updated every 1 steps, buffer 0.000 nm, rlist 1.200 nm
Removing pbc first time

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


Note that activating steepest-descent energy minimization via the integrator .mdp option and the command gmx mdrun may be available in a different form in a future version of GROMACS, e.g. gmx minimize and an .mdp option.
Initiating Steepest Descents
Started Steepest Descents on rank 0 Mon Jan  2 02:16:45 2023


Steepest Descents:
   Tolerance (Fmax)   =  1.00000e+03
   Number of steps    =        50000
           Step           Time
              0        0.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.33590e+03    2.21862e+02    2.67420e+02    3.28648e+00   -1.02480e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.98143e+02    4.56606e+03    6.43939e+04   -9.06116e+04    2.22911e+03
      Potential Pressure (bar)
   -1.73983e+04    6.82918e+04

           Step           Time
              1        1.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.28184e+03    2.20248e+02    2.67222e+02    3.13962e+00   -1.02583e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.98074e+02    4.56655e+03    4.77420e+04   -9.08510e+04    2.22581e+03
      Potential Pressure (bar)
   -3.43488e+04    4.61999e+04

           Step           Time
              2        2.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.11819e+03    2.27303e+02    2.66996e+02    3.61465e+00   -1.02972e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.98237e+02    4.56698e+03    3.63330e+04   -9.12424e+04    2.21296e+03
      Potential Pressure (bar)
   -4.63181e+04    3.19103e+04

           Step           Time
              3        3.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.20845e+02    2.78167e+02    2.68069e+02    7.54388e+00   -1.04333e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    3.00331e+02    4.56182e+03    2.76129e+04   -9.19334e+04    2.16662e+03
      Potential Pressure (bar)
   -5.61214e+04    2.09569e+04

           Step           Time
              4        4.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.48577e+02    3.53308e+02    2.71893e+02    1.84401e+01   -1.06704e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    3.05011e+02    4.53970e+03    2.21485e+04   -9.30588e+04    2.03313e+03
      Potential Pressure (bar)
   -6.32470e+04    1.33447e+04

           Step           Time
              5        5.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.77210e+02    3.06573e+02    2.70070e+02    2.92666e+01   -1.01397e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.74292e+02    4.51247e+03    1.88052e+04   -9.49282e+04    1.72635e+03
      Potential Pressure (bar)
   -6.88282e+04    7.65726e+03

           Step           Time
              6        6.00000

           Step           Time
              7        7.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.03595e+02    3.24464e+02    2.71909e+02    1.48054e+01   -1.04803e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.48844e+02    4.47349e+03    1.82808e+04   -9.54269e+04    1.64357e+03
      Potential Pressure (bar)
   -6.99702e+04    6.59015e+03

           Step           Time
              8        8.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.70820e+02    2.26594e+02    2.67862e+02    1.54654e+01   -1.01960e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.62768e+02    4.49657e+03    1.80353e+04   -9.57367e+04    1.59987e+03
      Potential Pressure (bar)
   -7.07635e+04    6.39368e+03

           Step           Time
              9        9.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.79134e+02    2.82820e+02    2.66931e+02    1.50876e+01   -1.05028e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.42642e+02    4.46054e+03    1.77454e+04   -9.60784e+04    1.54043e+03
      Potential Pressure (bar)
   -7.13504e+04    5.77752e+03

           Step           Time
             10       10.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.68647e+02    2.26526e+02    2.66593e+02    1.34140e+01   -1.02226e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.53598e+02    4.48239e+03    1.75476e+04   -9.63422e+04    1.50722e+03
      Potential Pressure (bar)
   -7.18784e+04    5.53795e+03

           Step           Time
             11       11.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30831e+02    3.06419e+02    2.65303e+02    1.48373e+01   -1.05741e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.33736e+02    4.44711e+03    1.73250e+04   -9.66314e+04    1.45582e+03
      Potential Pressure (bar)
   -7.22581e+04    5.00021e+03

           Step           Time
             12       12.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.96166e+02    2.55407e+02    2.65532e+02    1.26547e+01   -1.01992e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.48056e+02    4.47183e+03    1.71563e+04   -9.68726e+04    1.42916e+03
      Potential Pressure (bar)
   -7.26395e+04    4.82378e+03

           Step           Time
             13       13.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.62662e+02    3.85095e+02    2.64244e+02    1.49670e+01   -1.06715e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.24250e+02    4.43225e+03    1.69724e+04   -9.71298e+04    1.38184e+03
      Potential Pressure (bar)
   -7.27988e+04    4.26781e+03

           Step           Time
             14       14.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82048e+02    3.29832e+02    2.64923e+02    1.23244e+01   -1.01396e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.45037e+02    4.46433e+03    1.68281e+04   -9.73494e+04    1.36224e+03
      Potential Pressure (bar)
   -7.29619e+04    4.16992e+03

           Step           Time
             15       15.00000

           Step           Time
             16       16.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26957e+01    1.90970e+02    2.63532e+02    1.21587e+01   -1.04766e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.27996e+02    4.44199e+03    1.67472e+04   -9.74679e+04    1.33828e+03
      Potential Pressure (bar)
   -7.42878e+04    4.08972e+03

           Step           Time
             17       17.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.53231e+03    4.20985e+02    2.64056e+02    1.34480e+01   -1.01923e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.31204e+02    4.43593e+03    1.60537e+04   -9.85544e+04    1.19064e+03
      Potential Pressure (bar)
   -7.45141e+04    2.67587e+03

           Step           Time
             18       18.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.75928e+02    2.10202e+02    2.61836e+02    1.40906e+01   -1.07102e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.07870e+02    4.41019e+03    1.59885e+04   -9.86661e+04    1.16881e+03
      Potential Pressure (bar)
   -7.63358e+04    2.62723e+03

           Step           Time
             19       19.00000

           Step           Time
             20       20.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.82076e+02    2.25850e+02    2.61942e+02    1.13263e+01   -1.03874e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.16913e+02    4.42239e+03    1.58761e+04   -9.88642e+04    1.14956e+03
      Potential Pressure (bar)
   -7.64220e+04    2.50287e+03

           Step           Time
             21       21.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49563e+02    2.51889e+02    2.60999e+02    1.23213e+01   -1.07691e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.01227e+02    4.40004e+03    1.57927e+04   -9.90155e+04    1.12680e+03
      Potential Pressure (bar)
   -7.67276e+04    2.19105e+03

           Step           Time
             22       22.00000

           Step           Time
             23       23.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.47680e+01    1.68473e+02    2.61048e+02    1.10898e+01   -1.05574e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.07768e+02    4.41059e+03    1.57448e+04   -9.91024e+04    1.11941e+03
      Potential Pressure (bar)
   -7.72300e+04    2.26187e+03

           Step           Time
             24       24.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.98997e+02    2.87088e+02    2.60320e+02    1.22720e+01   -1.08554e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.93619e+02    4.38838e+03    1.55220e+04   -9.95174e+04    1.06862e+03
      Potential Pressure (bar)
   -7.73946e+04    1.61112e+03

           Step           Time
             25       25.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.30620e+02    1.77730e+02    2.60399e+02    1.07452e+01   -1.05519e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.03070e+02    4.40346e+03    1.54746e+04   -9.96077e+04    1.06218e+03
      Potential Pressure (bar)
   -7.79904e+04    1.75248e+03

           Step           Time
             26       26.00000

           Step           Time
             27       27.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.16296e+02    1.86088e+02    2.59885e+02    1.11060e+01   -1.07590e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.94835e+02    4.39174e+03    1.54110e+04   -9.97317e+04    1.04674e+03
      Potential Pressure (bar)
   -7.82216e+04    1.53497e+03

           Step           Time
             28       28.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.26861e+02    1.93552e+02    2.60069e+02    1.05655e+01   -1.05402e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.00941e+02    4.39971e+03    1.53296e+04   -9.98915e+04    1.03209e+03
      Potential Pressure (bar)
   -7.83436e+04    1.47029e+03

           Step           Time
             29       29.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11994e+02    2.09077e+02    2.59423e+02    1.11457e+01   -1.08349e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.89803e+02    4.38407e+03    1.52686e+04   -1.00014e+05    1.01658e+03
      Potential Pressure (bar)
   -7.85720e+04    1.20749e+03

           Step           Time
             30       30.00000

           Step           Time
             31       31.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40699e+01    1.61142e+02    2.59468e+02    1.04577e+01   -1.06755e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.94379e+02    4.39101e+03    1.52328e+04   -1.00086e+05    1.01066e+03
      Potential Pressure (bar)
   -7.88886e+04    1.26191e+03

           Step           Time
             32       32.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.97064e+02    2.29061e+02    2.58885e+02    1.11677e+01   -1.09113e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.83879e+02    4.37491e+03    1.50718e+04   -1.00416e+05    9.75264e+02
      Potential Pressure (bar)
   -7.91231e+04    7.73815e+02

           Step           Time
             33       33.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.95848e+01    1.66783e+02    2.58964e+02    1.01926e+01   -1.06774e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.90648e+02    4.38498e+03    1.50351e+04   -1.00492e+05    9.69727e+02
      Potential Pressure (bar)
   -7.94926e+04    8.81409e+02

           Step           Time
             34       34.00000

           Step           Time
             35       35.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.77380e+01    1.71535e+02    2.58592e+02    1.04594e+01   -1.08399e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.84600e+02    4.37656e+03    1.49879e+04   -1.00592e+05    9.58915e+02
      Potential Pressure (bar)
   -7.96742e+04    7.04314e+02

           Step           Time
             36       36.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.47473e+02    1.76471e+02    2.58692e+02    1.00469e+01   -1.06718e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.88767e+02    4.38155e+03    1.49227e+04   -1.00730e+05    9.46992e+02
      Potential Pressure (bar)
   -7.98040e+04    6.61092e+02

           Step           Time
             37       37.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.31322e+02    1.84553e+02    2.58225e+02    1.04538e+01   -1.09033e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.80595e+02    4.37038e+03    1.48769e+04   -1.00830e+05    9.36162e+02
      Potential Pressure (bar)
   -7.99906e+04    4.45000e+02

           Step           Time
             38       38.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.64916e+02    1.97712e+02    2.58505e+02    9.93339e+00   -1.06481e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.87600e+02    4.37879e+03    1.48200e+04   -1.00953e+05    9.26503e+02
      Potential Pressure (bar)
   -8.00155e+04    4.54181e+02

           Step           Time
             39       39.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.50724e+02    2.14401e+02    2.57913e+02    1.05491e+01   -1.09780e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.76388e+02    4.36364e+03    1.47752e+04   -1.01053e+05    9.15417e+02
      Potential Pressure (bar)
   -8.01989e+04    1.77094e+02

           Step           Time
             40       40.00000

           Step           Time
             41       41.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29665e+01    1.57026e+02    2.57953e+02    9.81414e+00   -1.07996e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.81371e+02    4.37087e+03    1.47500e+04   -1.01108e+05    9.11483e+02
      Potential Pressure (bar)
   -8.05346e+04    2.84418e+02

           Step           Time
             42       42.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.58953e+02    2.41493e+02    2.57579e+02    1.07388e+01   -1.10524e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.71502e+02    4.35559e+03    1.46289e+04   -1.01381e+05    8.85822e+02
      Potential Pressure (bar)
   -8.05814e+04   -1.77321e+02

           Step           Time
             43       43.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83388e+01    1.65898e+02    2.57628e+02    9.65290e+00   -1.07919e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.78797e+02    4.36598e+03    1.46028e+04   -1.01438e+05    8.82133e+02
      Potential Pressure (bar)
   -8.09852e+04   -2.66189e+00

           Step           Time
             44       44.00000

           Step           Time
             45       45.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80378e+01    1.71388e+02    2.57304e+02    9.94913e+00   -1.09739e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.72757e+02    4.35787e+03    1.45670e+04   -1.01522e+05    8.74214e+02
      Potential Pressure (bar)
   -8.11335e+04   -1.81331e+02

           Step           Time
             46       46.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.68712e+02    1.78837e+02    2.57473e+02    9.57643e+00   -1.07779e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.77672e+02    4.36328e+03    1.45207e+04   -1.01628e+05    8.66097e+02
      Potential Pressure (bar)
   -8.11938e+04   -1.66571e+02

           Step           Time
             47       47.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.56611e+02    1.88701e+02    2.57060e+02    1.00144e+01   -1.10370e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.69365e+02    4.35242e+03    1.44856e+04   -1.01713e+05    8.58053e+02
      Potential Pressure (bar)
   -8.13454e+04   -3.95345e+02

           Step           Time
             48       48.00000

           Step           Time
             49       49.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.76956e+01    1.54924e+02    2.57093e+02    9.52229e+00   -1.08996e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.72982e+02    4.35719e+03    1.44649e+04   -1.01760e+05    8.54630e+02
      Potential Pressure (bar)
   -8.15600e+04   -3.17816e+02

           Step           Time
             50       50.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19231e+02    2.04433e+02    2.56804e+02    1.01157e+01   -1.11004e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.65483e+02    4.34592e+03    1.43743e+04   -1.01978e+05    8.36044e+02
      Potential Pressure (bar)
   -8.16768e+04   -6.67967e+02

           Step           Time
             51       51.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.23442e+01    1.60534e+02    2.56856e+02    9.39355e+00   -1.08982e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.70863e+02    4.35289e+03    1.43525e+04   -1.02028e+05    8.32623e+02
      Potential Pressure (bar)
   -8.19295e+04   -5.40093e+02

           Step           Time
             52       52.00000

           Step           Time
             53       53.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.13152e+01    1.63600e+02    2.56628e+02    9.60893e+00   -1.10417e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.66299e+02    4.34695e+03    1.43246e+04   -1.02098e+05    8.26715e+02
      Potential Pressure (bar)
   -8.20526e+04   -6.84817e+02

           Step           Time
             54       54.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.16270e+02    1.68719e+02    2.56734e+02    9.33878e+00   -1.08917e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.69749e+02    4.35023e+03    1.42843e+04   -1.02195e+05    8.19441e+02
      Potential Pressure (bar)
   -8.21290e+04   -6.77181e+02

           Step           Time
             55       55.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.99997e+01    1.73644e+02    2.56445e+02    9.64224e+00   -1.10960e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.63484e+02    4.34235e+03    1.42568e+04   -1.02266e+05    8.13427e+02
      Potential Pressure (bar)
   -8.22611e+04   -8.62248e+02

           Step           Time
             56       56.00000

           Step           Time
             57       57.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.52575e+01    1.54166e+02    2.56473e+02    9.31250e+00   -1.09902e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.66124e+02    4.34543e+03    1.42389e+04   -1.02309e+05    8.10315e+02
      Potential Pressure (bar)
   -8.24028e+04   -8.08874e+02

           Step           Time
             58       58.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.35837e+02    1.82861e+02    2.56272e+02    9.69389e+00   -1.11487e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.60487e+02    4.33723e+03    1.41745e+04   -1.02474e+05    7.97309e+02
      Potential Pressure (bar)
   -8.25311e+04   -1.06714e+03

           Step           Time
             59       59.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.81864e+01    1.57989e+02    2.56323e+02    9.22051e+00   -1.09920e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.64477e+02    4.34184e+03    1.41553e+04   -1.02520e+05    7.94069e+02
      Potential Pressure (bar)
   -8.26928e+04   -9.76544e+02

           Step           Time
             60       60.00000

           Step           Time
             61       61.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.51551e+01    1.59152e+02    2.56166e+02    9.36953e+00   -1.11054e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.60997e+02    4.33745e+03    1.41339e+04   -1.02577e+05    7.89608e+02
      Potential Pressure (bar)
   -8.27965e+04   -1.09149e+03

           Step           Time
             62       62.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70107e+01    1.63466e+02    2.56236e+02    9.18712e+00   -1.09925e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.63341e+02    4.33913e+03    1.40959e+04   -1.02674e+05    7.82521e+02
      Potential Pressure (bar)
   -8.28874e+04   -1.09873e+03

           Step           Time
             63       63.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61087e+01    1.64917e+02    2.56032e+02    9.38468e+00   -1.11538e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.58561e+02    4.33336e+03    1.40744e+04   -1.02733e+05    7.77957e+02
      Potential Pressure (bar)
   -8.30037e+04   -1.24572e+03

           Step           Time
             64       64.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.44116e+02    1.74733e+02    2.56196e+02    9.16401e+00   -1.09790e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.62657e+02    4.33686e+03    1.40419e+04   -1.02817e+05    7.72033e+02
      Potential Pressure (bar)
   -8.30287e+04   -1.20953e+03

           Step           Time
             65       65.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.14856e+02    1.77667e+02    2.55932e+02    9.43957e+00   -1.12084e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.56005e+02    4.32909e+03    1.40202e+04   -1.02878e+05    7.67295e+02
      Potential Pressure (bar)
   -8.31600e+04   -1.40400e+03

           Step           Time
             66       66.00000

           Step           Time
             67       67.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.74291e+01    1.54821e+02    2.55962e+02    9.09586e+00   -1.10911e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.59003e+02    4.33235e+03    1.40059e+04   -1.02914e+05    7.64766e+02
      Potential Pressure (bar)
   -8.33058e+04   -1.32723e+03

           Step           Time
             68       68.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.61505e+02    1.89758e+02    2.55869e+02    9.55475e+00   -1.12594e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.53443e+02    4.32456e+03    1.39570e+04   -1.03051e+05    7.54804e+02
      Potential Pressure (bar)
   -8.33569e+04   -1.57699e+03

           Step           Time
             69       69.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75395e+01    1.60429e+02    2.55917e+02    9.05683e+00   -1.10860e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.57936e+02    4.32938e+03    1.39419e+04   -1.03089e+05    7.52166e+02
      Potential Pressure (bar)
   -8.35256e+04   -1.45574e+03

           Step           Time
             70       70.00000

           Step           Time
             71       71.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.81273e+01    1.60568e+02    2.55783e+02    9.19699e+00   -1.12133e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.54276e+02    4.32510e+03    1.39248e+04   -1.03139e+05    7.48580e+02
      Potential Pressure (bar)
   -8.36247e+04   -1.57274e+03

           Step           Time
             72       72.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.04863e+02    1.67946e+02    2.55908e+02    9.07750e+00   -1.10820e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.57166e+02    4.32700e+03    1.38941e+04   -1.03222e+05    7.42727e+02
      Potential Pressure (bar)
   -8.36745e+04   -1.55556e+03

           Step           Time
             73       73.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.51725e+01    1.68007e+02    2.55725e+02    9.24407e+00   -1.12630e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.52060e+02    4.32132e+03    1.38768e+04   -1.03275e+05    7.39007e+02
      Potential Pressure (bar)
   -8.37906e+04   -1.70965e+03

           Step           Time
             74       74.00000

           Step           Time
             75       75.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.60360e+01    1.55325e+02    2.55760e+02    9.03036e+00   -1.11731e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.54283e+02    4.32336e+03    1.38637e+04   -1.03311e+05    7.36529e+02
      Potential Pressure (bar)
   -8.38884e+04   -1.65865e+03

           Step           Time
             76       76.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.01654e+02    1.75123e+02    2.55701e+02    9.30744e+00   -1.13063e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.50044e+02    4.31772e+03    1.38290e+04   -1.03414e+05    7.29389e+02
      Potential Pressure (bar)
   -8.39591e+04   -1.84215e+03

           Step           Time
             77       77.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.69776e+01    1.59343e+02    2.55759e+02    9.00815e+00   -1.11724e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.53427e+02    4.32084e+03    1.38149e+04   -1.03452e+05    7.26765e+02
      Potential Pressure (bar)
   -8.40663e+04   -1.75856e+03

           Step           Time
             78       78.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.53941e+02    1.88624e+02    2.55698e+02    9.38244e+00   -1.13493e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.48064e+02    4.31427e+03    1.37888e+04   -1.03533e+05    7.21275e+02
      Potential Pressure (bar)
   -8.40669e+04   -1.97044e+03

           Step           Time
             79       79.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.09321e+02    1.69947e+02    2.55802e+02    8.99686e+00   -1.11518e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.53190e+02    4.31898e+03    1.37744e+04   -1.03572e+05    7.18627e+02
      Potential Pressure (bar)
   -8.41738e+04   -1.83868e+03

           Step           Time
             80       80.00000

           Step           Time
             81       81.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.84143e+01    1.58853e+02    2.55644e+02    9.03854e+00   -1.12988e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.49248e+02    4.31504e+03    1.37630e+04   -1.03609e+05    7.16137e+02
      Potential Pressure (bar)
   -8.43164e+04   -1.94477e+03

           Step           Time
             82       82.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.72884e+02    1.83594e+02    2.55893e+02    9.17263e+00   -1.11498e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.52330e+02    4.31581e+03    1.37209e+04   -1.03733e+05    7.07659e+02
      Potential Pressure (bar)
   -8.43268e+04   -1.95947e+03

           Step           Time
             83       83.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28272e+01    1.65971e+02    2.55650e+02    9.11489e+00   -1.13618e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.46662e+02    4.31050e+03    1.37088e+04   -1.03775e+05    7.04969e+02
      Potential Pressure (bar)
   -8.45246e+04   -2.10306e+03

           Step           Time
             84       84.00000

           Step           Time
             85       85.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.51646e+01    1.60230e+02    2.55730e+02    8.97909e+00   -1.12583e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.49219e+02    4.31233e+03    1.36945e+04   -1.03817e+05    7.02109e+02
      Potential Pressure (bar)
   -8.45916e+04   -2.05232e+03

           Step           Time
             86       86.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11175e+01    1.73574e+02    2.55679e+02    9.17303e+00   -1.14014e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.45026e+02    4.30764e+03    1.36763e+04   -1.03878e+05    6.98219e+02
      Potential Pressure (bar)
   -8.46354e+04   -2.20515e+03

           Step           Time
             87       87.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42640e+01    1.68392e+02    2.55801e+02    9.00694e+00   -1.12457e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.48973e+02    4.31060e+03    1.36621e+04   -1.03919e+05    6.95385e+02
      Potential Pressure (bar)
   -8.46873e+04   -2.11886e+03

           Step           Time
             88       88.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.49878e+02    1.88622e+02    2.55731e+02    9.26399e+00   -1.14423e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.43216e+02    4.30454e+03    1.36453e+04   -1.03979e+05    6.91722e+02
      Potential Pressure (bar)
   -8.47049e+04   -2.31912e+03

           Step           Time
             89       89.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.79253e+02    1.86546e+02    2.55926e+02    9.08682e+00   -1.12122e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.49229e+02    4.30913e+03    1.36317e+04   -1.04017e+05    6.89022e+02
      Potential Pressure (bar)
   -8.47195e+04   -2.18227e+03

           Step           Time
             90       90.00000

           Step           Time
             91       91.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.11050e+01    1.57987e+02    2.55702e+02    8.92591e+00   -1.13872e+02
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.44796e+02    4.30548e+03    1.36235e+04   -1.04047e+05    6.87174e+02
      Potential Pressure (bar)
   -8.49463e+04   -2.27568e+03


Steepest Descents converged to Fmax < 1000 in 92 steps
Potential Energy  = -8.4946312e+04
Maximum force     =  9.6750525e+02 on atom 58
Norm of force     =  8.7549258e+01
Finished mdrun on rank 0 Mon Jan  2 02:16:45 2023

